GENERAL INFO

Title: 000295796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1332.60177833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 1.7465 -1.5667 3.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4531 -122.2813 -134.7465 14.7829 -7.2882 7.4265

JOB |

Energies

Energy Value Units
SCF Done: -1332.60168940 Eh
Zero-point correction 0.323505 Eh
Thermal correction to Energy 0.345403 Eh
Thermal correction to Enthalpy 0.346347 Eh
Thermal correction to Gibbs Free Energy 0.267112 Eh
Sum of electronic and zero-point Energies -1332.278184 Eh
Sum of electronic and thermal Energies -1332.256287 Eh
Sum of electronic and thermal Enthalpies -1332.255343 Eh
Sum of electronic and thermal Free Energies -1332.334578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6989 -2.7687 -0.8544 3.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9099 -137.5551 -130.6058 17.0992 0.9929 -6.4222

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